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EC number: 252-652-2 | CAS number: 35642-64-9
Melting point / freezing point
Administrative data
Link to relevant study record(s)
- Endpoint:
- melting point/freezing point
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from modelling database developed by USEPA
- Principles of method if other than guideline:
- MPBPVP v1.43 was used to estimate the Melting point of chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino] phenyl]azo] naphthalene-1,3,6-trisulphonic acid.
- GLP compliance:
- not specified
- Type of method:
- other: Estimated by calculation
- Specific details on test material used for the study:
- Name of the test chemical: 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6- trisulphonic acid
Molecular formula: C20H16ClN9O10S3
Molecular weight: 674.0504 g/mol
Smiles Notation: S(=O)(=O)(c1c(/N=N/c2c(NC(=O)N)cc(Nc3nc(nc(n3)Cl)N)cc2)cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)O
InChI: 1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40) 3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)/b30-29+
Substance Type: Organic
Physical State: Solid - Key result
- Melting / freezing pt.:
- 349.84 °C
- Remarks on result:
- other: Estimated value
- Conclusions:
- Based on prediction done using MPBPVP v1.43, the melting point of chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl )amino] phenyl]azo]naphthalene-1,3,6-trisulphonic acid was estimated to be 349.84 ˚C.
- Executive summary:
Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid was predicted.
The melting point of chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid was estimated to be 349.84 ˚C.
Reference
Description of key information
Based on prediction done using MPBPVP v1.43, the melting point of chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino] phenyl]azo]naphthalene-1,3,6-trisulphonic acid was estimated to be 349.84 ˚C.
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 349.84 °C
Additional information
Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid was predicted.
The melting point of chemical 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,6-trisulphonic acid was estimated to be 349.84 ˚C.
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